The fft's take quite a bit of time. If your computer has an Nvidia GPU you could move the FFT's to it, which might help (-D__PW_CUDA flag and link in -lcufft -lcublas). -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141030/1cef5f20/attachment.htm>